smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[OH:1][CH2:2][C:3]([CH3:9])([CH3:8])[C:4]([O:6][CH3:7])=[O:5].[C:10]([Si:14](Cl)([C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)([CH3:13])([CH3:12])[CH3:11].N1C=CN=C1>CN(C)C=O>[Si:14]([O:1][CH2:2][C:3]([CH3:9])([CH3:8])[C:4]([O:6][CH3:7])=[O:5])([C:10]([CH3:13])([CH3:12])[... | 2 |
[CH3:1][N:2]1[CH:6]=[C:5]([CH:7]=O)[CH:4]=[N:3]1.[CH3:9][O:10][C:11]1[CH:12]=[C:13]([CH:15]=[CH:16][CH:17]=1)[NH2:14]>>[CH3:9][O:10][C:11]1[CH:12]=[C:13]([CH:15]=[CH:16][CH:17]=1)[N:14]=[CH:7][C:5]1[CH:4]=[N:3][N:2]([CH3:1])[CH:6]=1 | 2 |
FC1=C(C=C2C=NNC2=C1)N.ClC1=CC(=C(C=C1)C1C(=C(N(C(C1)=O)C)C)C(=O)O)F>>ClC1=CC(=C(C=C1)C1C(=C(N(C(C1)=O)C)C)C(=O)NC=1C=C2C=NNC2=CC1F)F | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.FC(C=1C=C(CNC2=NC=C(C=N2)Br)C=C(C1)C(F)(F)F)(F)F>ClCCl.CCN(CC)CC>FC(C=1C=C(CN(C(OCC2=CC=CC=C2)=O)C2=NC=C(C=N2)Br)C=C(C1)C(F)(F)F)(F)F | 3 |
CNC(=S)N.N1=CN=C(C=C1)C(CC(=O)OCC)=O>O=S(=O)(O)C.CCO[H].C1CCC2=NCCCN2CC1>SC1=NC(=CC(N1C)=O)C1=NC=NC=C1 | 3 |
[CH3:1][C:2](=[CH2:19])[C:3]([NH:5][C:6]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[C:8]([C:15]([F:18])([F:17])[F:16])[CH:7]=1)=[O:4].[Si:20]([CH:24]=[N+:25]=[N-:26])([CH3:23])([CH3:22])[CH3:21]>>[N+:12]([C:9]1[CH:10]=[CH:11][C:6]([NH:5][C:3]([C:2]2([CH3:1])[CH2:19][CH:24]([Si:20]([CH3:23])([CH3:22])[CH3:21])[N:25]... | 2 |
ClC1=NC2=CC=C(C=C2C=C1C=O)OC>CO[H].[Na+].[BH4-]>ClC1=NC2=CC=C(C=C2C=C1CO)OC | 3 |
BrCCCCBr.OC1=CC(=C(C(=O)N)C=C1)[N+](=O)[O-]>C([O-])([O-])=O.[K+].[K+].CC(=O)C>BrCCCCOC1=CC(=C(C(=O)N)C=C1)[N+](=O)[O-] | 3 |
[CH:1]1([C:4]2[C:5]([NH:24][S:25]([CH3:28])(=[O:27])=[O:26])=[CH:6][C:7]3[O:11][C:10]([C:12]4[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=4)=[C:9]([C:19]([NH:21][CH3:22])=[O:20])[C:8]=3[CH:23]=2)[CH2:3][CH2:2]1.F[C:30]1[CH:31]=[CH:32][C:33]([N+:40]([O-:42])=[O:41])=[C:34]([CH:39]=1)[C:35]([O:37][CH3:38])=[O:36].C(=O)([... | 1 |
[C:1]([O:5][C:6]([C:8]1[CH:12]=[CH:11][NH:10][CH:9]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].BrC[CH:15]([CH2:32]C([O-])=O)[CH2:16][O:17][C:18]1[CH:23]=[CH:22][C:21]([CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH3:31])=[CH:20][CH:19]=1>CS(C)=O.[Na+].[Cl-]>[C:1]([O:5][C:6]([C:8]1[CH:12]=[CH:11][N:10]([CH2:32][CH:1... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[CH2:12][CH2:11][C:10](=[O:13])[CH2:9][CH2:8][C:7]=2[CH:14]=1.FC(F)(F)C(OC(=O)C(F)(F)F)=O.[N+:28]([O-])([O-:30])=[O:29].[K+]>C(#N)C>[CH3:1][O:2][C:3]1[C:4]([N+:28]([O-:30])=[O:29])=[CH:5][C:6]2[CH2:12][CH2:11][C:10](=[O:13])[CH2:9][CH2:8][C:7]=2[CH:14]=1 | 1 |
COC(\C(=C/C(=O)OC)\C)=O>BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>COC(/C(=C/C(=O)OC)/CBr)=O | 3 |
FC=1C=C(C=CC1F)[C@H]1[C@@H](C1)NC=1C2=C(N=C(N1)SCCC)N(N=N2)[C@@H]2C[C@@H]([C@@H]1[C@H]2OC(O1)(C)C)OCCO>CO[H].Cl>FC=1C=C(C=CC1F)[C@H]1[C@@H](C1)NC=1C2=C(N=C(N1)SCCC)N(N=N2)[C@H]2[C@@H]([C@@H]([C@H](C2)OCCO)O)O | 3 |
C(CCCCC)Br.OC1=C(C=C(C(=O)O)C=C1C)C>C([O-])([O-])=O.[K+].[K+].CN(C(C)=O)C>C(CCCCC)OC(C1=CC(=C(C(=C1)C)OCCCCCC)C)=O | 3 |
CN([CH:4]=[O:5])C.P(Cl)(Cl)(Cl)=[O:7].[CH2:11]([N:13]1[C:25]2[CH:24]=[CH:23]C=[CH:21][C:20]=2[C:19]2[C:14]1=[CH:15][CH:16]=[CH:17][CH:18]=2)[CH3:12].Cl[CH2:27][CH2:28]Cl>>[CH2:11]([N:13]1[C:14]2[CH:15]=[CH:16][C:17]([CH:4]=[O:5])=[CH:18][C:19]=2[C:20]2[C:25]1=[CH:24][CH:23]=[C:27]([CH:28]=[O:7])[CH:21]=2)[CH3:12] | 1 |
FC(C(=O)[O-])(F)F.N[C@H](CC[N+](C)(C)C)C(=O)O>O.C1CCCO1.C(O)([O-])=O.[Na+].C(OCC1C2=CC=CC=C2C=2C=CC=CC12)(ON1C(CCC1=O)=O)=O>FC(C(=O)[O-])(F)F.C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N[C@H](CC[N+](C)(C)C)C(=O)O | 3 |
BrC1=NC2=NC(=NC(=C2N1CC1=CC=C(C=C1)C(F)(F)F)N[C@H](C)C1CCC1)C#N.C(C1=CC=CC=C1)C1NCCCC1>CC#N.[F-].[Cs+]>C(C1=CC=CC=C1)C1N(CCCC1)C1=NC2=NC(=NC(=C2N1CC1=CC=C(C=C1)C(F)(F)F)N[C@H](C)C1CCC1)C#N | 3 |
Cl.ClCCNCCO.P(=O)(OC(C)(C)C)(OC(C)(C)C)OCCNC(C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])Cl)=O>O1CCOCC1>P(=O)(OC(C)(C)C)(OC(C)(C)C)OCCNC(C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])N(CCO)CCCl)=O | 3 |
CN(C([O-])=O)CC1CN(CCO1)CCN(C(C1=C(C=C(C=C1)[N+](=O)[O-])C)=O)C>[HH].C(C)(=O)OCC.[Pd]>NC1=CC(=C(C(=O)N(CCN2CC(OCC2)CN(C(OC(C)(C)C)=O)C)C)C=C1)C | 4 |
COCCOC.C1(=CC=CC=C1)O.NC1=NC=C(C=C1Br)Cl>[OH-].[K+].[O-]S(=O)(=O)[O-].[Cu+2]>ClC=1C=C(C(=NC1)N)OC1=CC=CC=C1 | 3 |
ON1C(C=2C(C1=O)=CC=CC2)=O.C(C)(C)(C)OC(=O)NCCCN1N=C2C=CC(=CC2=C1)OC[C@H](C(=O)OC(C)(C)C)O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.C(C)(=O)OCC.CCCCCC.N(=NC(=O)OCC)C(=O)OCC>C(C)(C)(C)OC(=O)NCCCN1N=C2C=CC(=CC2=C1)OC[C@@H](C(=O)OC(C)(C)C)ON1C(C2=CC=CC=C2C1=O)=O | 3 |
OC1=NC(=CC(=C1CNC(OC(C)(C)C)=O)C)C>Cl.Cl>NCC=1C(NC(=CC1C)C)=O | 3 |
C(C)(C)(C)OC(NC1CN(C2=C(OC1)N=CC(=C2)NC(C2=C(C=CC=C2Cl)Cl)=O)S(=O)(=O)C=2C=C(C=CC2)C)=O>Cl.O1CCOCC1>NC1CN(C2=C(OC1)N=CC(=C2)NC(C2=C(C=CC=C2Cl)Cl)=O)S(=O)(=O)C=2C=C(C=CC2)C | 3 |
C[Si](C#C\C=C/C1=NC2=CC=CC=C2C=C1)(C)C>[F-].[Cs+].C(CCCC)O>C(CCCC)OCC1=CC=C2N1C1=CC=CC=C1C=C2 | 3 |
[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.C[Si]([C:14]#[N:15])(C)C.[NH3:16]>CO.[I-].[Zn+2].[I-]>[ClH:1].[NH2:16][CH:6]([C:5]1[CH:8]=[CH:9][C:2]([Cl:1])=[CH:3][CH:4]=1)[C:14]#[N:15] | 2 |
C(C1=CC=CC=C1)Cl.C(C)OC(C)OC1CC(=O)OC(C(/C=C/C(C(CC1)(C)OC(C)OCC)O)C)\C(=C\C=C\C(CC1C(C(C(CC)OC(C)OCC)C)O1)(C)OC(C)OCC)\C>C1(=CC=NC=C1)N(C)C.c1ccncc1>C(C1=CC=CC=C1)(=O)OC\1C(CCC(CC(=O)OC(C(/C=C1)C)\C(=C\C=C\C(CC1C(C(C(CC)OC(C)OCC)C)O1)(C)OC(C)OCC)\C)OC(C)OCC)(C)OC(C)OCC | 3 |
C1COCCN1.ClCC(=O)NC1=NC=CC2=C1CN(C2=O)C(C)C=2C=NC(=C(C2)C)OCC(F)(F)F>N(C)(C)C=O>CC=1C=C(C=NC1OCC(F)(F)F)C(C)N1CC=2C(=NC=CC2C1=O)NC(CN1CCOCC1)=O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:27]=[CH:28][C:29]=1[O:30][CH3:31])[CH2:6][N:7]1[C:16](=[O:17])[C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:18]#[N:19])[CH:14]=2)[N:9]([CH:20]2[CH2:25][CH2:24][O:23][CH2:22][CH2:21]2)[C:8]1=[O:26].Cl.[OH-].[Na+]>C1COCC1.C(Cl)Cl>[NH2:19][CH2:18][C:13]1[CH:14]=[C:15]2[C:10](=[CH:11][CH:12]=1)... | 1 |
ClC=1C=C(C=CC1)C[C@@H](C(=O)N[C@H](C(N[C@H]([C@@H](C(F)(F)F)O)C(C)C)=O)C1=CC=C(C=C1)OC)NC(C1=CC=CC=C1)=O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>ClC=1C=C(C=CC1)C[C@@H](C(=O)N[C@H](C(N[C@H](C(C(F)(F)F)=O)C(C)C)=O)C1=CC=C(C=C1)OC)NC(C1=CC=CC=C1)=O | 3 |
COC(C1=CC(=C(C=C1)CC(=O)OC)[N+](=O)[O-])=O>[HH].[Pd].C(C)(=O)O>O=C1NC2=CC(=CC=C2C1)C(=O)OC | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)N1C(=CC2=CC(=CC=C12)Cl)CCNS(=O)(=O)CC1=CC(=C(C=C1)Cl)Cl.C(C)OC(C1=CC=C(C=C1)CCC=O)=O>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>C(C1=CC=CC=C1)(C1=CC=CC=C1)N1C(=C(C2=CC(=CC=C12)Cl)CCCC1=CC=C(C(=O)OCC)C=C1)CCNS(=O)(=O)CC1=CC(=C(C=C1)Cl)Cl | 3 |
Br[CH2:2][CH2:3][CH2:4][CH:5]([C:17]([F:20])([F:19])[F:18])[CH2:6][C:7]([F:16])([C:12]([F:15])([F:14])[F:13])[C:8]([F:11])([F:10])[F:9].C(O)C.NC(N)=[S:26].[OH-].[Na+]>O>[F:16][C:7]([C:12]([F:15])([F:14])[F:13])([C:8]([F:11])([F:10])[F:9])[CH2:6][CH:5]([C:17]([F:20])([F:19])[F:18])[CH2:4][CH2:3][CH2:2][SH:26] | 2 |
BrC1=CC=C(C(=O)C2=CC=CC=C2)C=C1>C(O)([O-])=O.[Na+].COCCN(CCOC)S(F)(F)F>BrC1=CC=C(C=C1)C(C1=CC=CC=C1)(F)F | 3 |
FC(S(=O)(=O)OC=1C=CC=C2C=CC(N(C12)C)=O)(F)F>>C(=C)C=1C=CC=C2C=CC(N(C12)C)=O | 5 |
CI.BrC=1C=CC(=C(C1)C(F)(F)F)F>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].[Cl-].[NH4+]>BrC=1C=C(C(=C(C1)C)F)C(F)(F)F | 3 |
O=C(CSC#N)C1=CC=CC=C1>O.S(O)(O)(=O)=O.C(C)(=O)O>C1(=CC=CC=C1)C=1N=C(SC1)O | 3 |
C(C)(C)(C)OP(OC(C)(C)C)N(CC)CC.OCC(C)(C1=CC=CC=C1)NC(OCC1=CC=CC=C1)=O>>C(C)(C)(C)OP(=O)(OC(C)(C)C)OCC(C)(C1=CC=CC=C1)NC(OCC1=CC=CC=C1)=O | 5 |
BrCC(=O)N.OC1=C(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=CC=C1>>C(C)(C)(C)OC(=O)N(C(=O)OC(C)(C)C)CC1=C(C=CC=C1)OCC(=O)N | 5 |
FC(C(=O)NCC#CC=1C(=NC(N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C1)=O)N)(F)F>>FC(C(=O)NCCCC=1C(=NC(N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C1)=O)N)(F)F | 5 |
NC1=CC=CC=C1.BrC1=C(C(=CC=C1)[N+](=O)[O-])F>>BrC1=C(C(=CC=C1)[N+](=O)[O-])NC1=CC=CC=C1 | 5 |
C[Si](C)(C)Cl.[N+](=O)([O-])C1=C(C=CC=C1C)C>>COC(CC1=C(C(=CC=C1)C)[N+](=O)[O-])OC | 5 |
ClC1=C(C(=O)NC2=CC=CC=C2)C(=CC=C1[N+](=O)[O-])Cl>>ClC1=CC=C(C(=C1C(=O)NC1=CC=CC=C1)O)[N+](=O)[O-] | 5 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.BrCCCCCCCCOC=1C=C(C=O)C=C(C1)OCCCCCCCCBr>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>BrCCCCCCCCOC1=CC(=CC(=C1)C=C)OCCCCCCCCBr | 3 |
CN(C1=CC=C(C=C1)C(CC(=O)C1=C(C(=C(C=C1)OC)OC)O)=O)C>S(O)(O)(=O)=O.C(C)(=O)O>CN(C1=CC=C(C=C1)C=1OC2=C(C(=CC=C2C(C1)=O)OC)OC)C | 3 |
[Br:1][C:2]1[CH:9]=[C:8]([OH:10])[CH:7]=[CH:6][C:3]=1[C:4]#N.[H-].C([Al+]CC(C)C)C(C)C.C1(C)C=CC=CC=1.Cl.C1C[O:32]CC1>C(Cl)Cl.C(OCC)(=O)C>[Br:1][C:2]1[CH:9]=[C:8]([OH:10])[CH:7]=[CH:6][C:3]=1[CH:4]=[O:32] | 1 |
NC=1C=NC=CC1.ClS(=O)(=O)C1=C(C(=O)OC)C=CC=C1>CC#N.C(C)(=O)OCC>N1=CC(=CC=C1)NS(=O)(=O)C1=C(C(=O)OC)C=CC=C1 | 3 |
[NH2:1][CH2:2][CH2:3][N:4]1[CH2:9][CH2:8][NH:7][CH2:6][CH2:5]1.C(O)CO.[F:14][C:15]([F:20])([F:19])[C:16]([OH:18])=[O:17]>C(#N)C>[F:14][C:15]([F:20])([F:19])[C:16]([O-:18])=[O:17].[NH2:1][CH2:2][CH2:3][NH+:4]1[CH2:9][CH2:8][NH:7][CH2:6][CH2:5]1 | 1 |
ClC=1C=C(C=C(C1O)OC)CCC(=O)OCC.FC(C1=CC=C(C=C1)C1=CC=CC(=N1)[C@@H](CCCC)O)(F)F>>ClC=1C=C(C=C(C1O[C@@H](CCCC)C1=NC(=CC=C1)C1=CC=C(C=C1)C(F)(F)F)OC)CCC(=O)OCC | 5 |
Br[C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[N:7][NH:8]2)=[CH:4][CH:3]=1.[C:11]([O:15][C:16](=[O:18])[CH3:17])([CH3:14])([CH3:13])[CH3:12].[Li+].C[Si]([N-][Si](C)(C)C)(C)C.F[B-](F)(F)F.C(P(C(C)(C)C)C(C)(C)C)(C)(C)C>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd]>[NH:8]1[C:9]2[... | 1 |
[CH2:1]([NH:6][C:7]1[CH:11]=[CH:10][S:9][CH:8]=1)[CH2:2][CH2:3][CH2:4][CH3:5].[C:12](Cl)(=[O:16])[C:13](Cl)=[O:14]>CCOCC>[CH2:1]([N:6]1[C:13](=[O:14])[C:12](=[O:16])[C:8]2[S:9][CH:10]=[CH:11][C:7]1=2)[CH2:2][CH2:3][CH2:4][CH3:5] | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC1=CC(=C2C(=N1)SC(=N2)N)C>C1(=CC=NC=C1)N(C)C.ClCCl>ClC1=CC(=C2C(=N1)SC(=N2)NC(OC(C)(C)C)=O)C | 3 |
[CH3:1][C:2]1[O:6][C:5]([C:7]([NH:9][C:10]([C:13]2[N:19]([CH3:20])[C:17](=[O:18])[C:16]([OH:21])=[C:15]([C:22]([NH:24][CH2:25][C:26]3[CH:27]=[CH:28][C:29]([F:32])=[CH:30][CH:31]=3)=[O:23])[N:14]=2)([CH3:12])[CH3:11])=[O:8])=[N:4][N:3]=1.C(O)CCCC.[OH-].[K+:40]>>[CH3:1][C:2]1[O:6][C:5]([C:7]([NH:9][C:10]([C:13]2[N:19]([C... | 1 |
ClC=1C(=C(N)C=CC1)OC.IC1=C(NC2=C1C(NCC2)=O)C2=CC=NC1=CC=CN=C21>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+].C.CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C(=CC=C2)OC(C)C)[PH+](C3CCCCC3)C4CCCCC4)C(C)C.C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd+2]>ClC=1C(=C(C=CC1)NC1=C(NC2=C1C(NCC2)=O)C2=CC=NC1=CC=CN=C21)OC | 3 |
Cl[C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][N:11]=1)[C:5]([O:7][CH3:8])=[O:6].[F:12][C:13]1[CH:18]=[C:17]([F:19])[C:16]([F:20])=[CH:15][C:14]=1B(O)O.C(=O)([O-])[O-].[K+].[K+].Cl>CO.CC(OC)(C)C.Cl[Pd]Cl.O.C(Cl)Cl>[F:12][C:13]1[CH:18]=[C:17]([F:19])[C:16]([F:20])=[CH:15][C:14]=1[C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][N:11]=1)[C:5]([O:7... | 1 |
C(C)(C)(C)N1N=C(C(=C1NC=1C=CC(=C(C(=O)NC)C1)C)C#N)C1=CC=C(C=C1)[N+](=O)[O-]>O(O[H])[H].C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(C)(C)(C)N1N=C(C(=C1NC1=CC(=C(C=C1)C)C(NC)=O)C(=O)N)C1=CC=C(C=C1)[N+](=O)[O-] | 3 |
C[C@@H]1CNS(C2=C(O1)C=CC=C2)(=O)=O.OCC=1C=C(C=CC1C)C(CC(=O)OCC)C1=C(C(=CC=C1)OC)C>C1CCCO1.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>COC=1C(=C(C=CC1)C(CC(=O)OCC)C1=CC(=C(C=C1)C)CN1S(C2=C(O[C@@H](C1)C)C=CC=C2)(=O)=O)C | 3 |
[CH3:1][O:2][C:3]1[C:8]([O:9]COC)=[CH:7][C:6]([O:13][CH3:14])=[C:5]([O:15]COC)[C:4]=1[CH2:19][CH2:20][CH2:21][S:22][S:23][CH2:24][CH2:25][CH2:26][C:27]1[C:32]([O:33][CH2:34]OC)=[C:31]([O:37]C)[CH:30]=[C:29]([O:39][CH2:40]OC)[C:28]=1[O:43]C.Cl.C(OCC)(=O)C.C1C=CC=CC=1>O1CCCC1.C(O)(C)C.CO>[CH3:34][O:33][C:32]1[C:31](=[O:3... | 1 |
ClC1=NC=CC=C1>CC#N.N1CCCCC1>NC1=NC(=CC(=C1)C=1N=NN(C1)CC1=CC=CC(=N1)[C@@H](C)N1CCC(CC1)C(=O)O)C1=CC(=CC=C1)C#N | 3 |
BrC1C=CC(O)=C(C2C=[CH:16][C:15]3[C:10](=[CH:11][CH:12]=[C:13]([C:18]4[N:22]([CH:23]5[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]5)[C:21]5[CH:29]=[CH:30][C:31]([C:33]([OH:35])=[O:34])=[CH:32][C:20]=5[N:19]=4)[CH:14]=3)[N:9]=2)C=1.C(OC(C1C=CC2N(C3CCCCC3)C(C3C=CC(N)=C(C=O)C=3)=NC=2C=1)=O)C.[CH3:66][C:67]1[S:68][C:69]([C:73](=... | 2 |
C(OC([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([N:17]([C:20]([C:22]2[C:27]([NH:28][S:29]([C:32]3[CH:37]=[CH:36][C:35]([Cl:38])=[C:34]([C:39]([F:42])([F:41])[F:40])[CH:33]=3)(=[O:31])=[O:30])=[CH:26][C:25]([Cl:43])=[CH:24][N:23]=2)=[O:21])[CH2:18][CH3:19])=[N:9]1)=O)(C)(C)C>C(Cl)Cl.C(O)(C(F)(F)F)=O>[CH... | 1 |
[F:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:17]=[C:16]3[C:11]([CH:12]=[CH:13][CH:14]=[N:15]3)=[CH:10][CH:9]=2)[CH:5]=[CH:4][C:3]=1[N:18]1[C:22](=[O:23])[NH:21][N:20]=[C:19]1[CH2:24][C@@H:25]1[CH2:29][CH2:28][N:27]([C:30](OC(C)(C)C)=[O:31])[CH2:26]1.[CH3:37][C:38]1(C(O)=O)[CH2:40][CH2:39]1.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.C(... | 1 |
[Cl:1][C:2]1[CH:17]=[CH:16][C:5]2[NH:6][CH2:7][CH:8]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[O:9][C:4]=2[CH:3]=1.C(N(CC)CC)C.[CH2:25]([O:27][C:28](=[O:34])/[CH:29]=[CH:30]/[C:31](Cl)=[O:32])[CH3:26].O>C(Cl)(Cl)Cl.[Cl-].[Na+].O>[CH2:25]([O:27][C:28](=[O:34])/[CH:29]=[CH:30]/[C:31]([N:6]1[C:5]2[CH:16]=[CH:17][C:2... | 2 |
C(Cl)(=O)C.[O:5]=[C:6]1[O:12][C@H:11]([C@H:13]([CH2:15][OH:16])[OH:14])[C:9]([OH:10])=[C:7]1[OH:8].[CH3:17][C:18]([CH3:20])=O>>[CH3:17][C:18]1([CH3:20])[O:14][CH:13]([CH:11]2[O:12][C:6](=[O:5])[C:7]([OH:8])=[C:9]2[OH:10])[CH2:15][O:16]1 | 1 |
C(C)(C)OC(=O)[C@@H]1CC[C@H](CC1)C1=CC(=C(C=C1)NC(C)=O)F>Cl.C(C)(C)O>C(C)(C)OC(=O)[C@@H]1CC[C@H](CC1)C1=CC(=C(C=C1)N)F | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:20][C@@H:19]([CH3:21])[N:18]2[C@H:10]([CH2:11][C:12]3[C:17]2=[N:16][C:15]([CH2:22][O:23][CH2:24][CH:25]2[CH2:27][CH2:26]2)=[C:14](Br)[CH:13]=3)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1(P(C2C=CC=CC=2)CCCP(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(N(CC)CC)C>CO.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH... | 1 |
N1C=CC2=CC=CC(=C12)NC1=C2C(=NC=C1C#N)SC(=C2)I>>N1C=CC2=CC=CC(=C12)NC1=C2C(=NC=C1C#N)SC(=C2)C2=CC=CC=C2 | 5 |
C(C)OC1=CC=C(C=O)C=C1.C(C)(C)C1=C(C=CC=C1)C1N(C(CNC1)=O)C1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C>C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.C(O)([O-])=O.[Na+]>C(C)OC1=CC=C(CN2CC(N(C(C2)=O)C2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C)C3=C(C=CC=C3)C(C)C)C=C1 | 3 |
[N+](=O)([O-])C1=C(C(=O)O)C=CC=C1>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl>[N+](=O)([O-])C1=C(C(=O)Cl)C=CC=C1 | 3 |
[CH3:1][C:2]1([CH3:29])[C:11]2[C:6](=[CH:7][C:8]([CH3:26])=[C:9]([C:12]3[CH:13]=[C:14](/[CH:19]=[CH:20]/[C:21]([O:23]CC)=[O:22])[CH:15]=[CH:16][C:17]=3[CH3:18])[CH:10]=2)[C:5]([CH3:28])([CH3:27])[CH:4]=[CH:3]1.[OH-].[K+].Cl>CO.O>[CH3:1][C:2]1([CH3:29])[C:11]2[C:6](=[CH:7][C:8]([CH3:26])=[C:9]([C:12]3[CH:13]=[C:14](/[CH... | 2 |
BrC1=CC(=C(N)C(=C1)C(C)C)C(C)C>[Cu]I.N(C)(C)C=O.[I-].[K+].CN(CCN)C.[Cu+].[C-]#N>NC1=C(C=C(C#N)C=C1C(C)C)C(C)C | 3 |
O[C@H](CC(=O)OC)CO>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.ClN1C(CCC1=O)=O>ClC[C@@H](CC(=O)OC)O | 3 |
C(C)(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1>ClCCl.CCN(CC)CC.C(C(C)C)OC(=O)Cl>C(C)(C)(C)OC(=O)N[C@@H](C(=O)NCC(=O)OC)C1CC1 | 3 |
FC(OC1=CC(=C(C=C1)O)[N+](=O)[O-])F>>FC(OC1=CC(=C(C=C1)O)N)F | 5 |
CN([C@@H](C(C)C)C(=O)OC)C(=O)N1CCN(CCC1)C(=O)C1[N@](C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>O.CO[H].[OH-].[Li+]>CN([C@@H](C(C)C)C(=O)O)C(=O)N1CCN(CCC1)C(=O)C1[N@](C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
S(=O)(=O)(O)O.[NH2:6][C:7]1[CH:24]=[C:23]([O:25][CH3:26])[C:22]([O:27][CH3:28])=[CH:21][C:8]=1[C:9]([C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[C:13]([O:19][CH3:20])[CH:12]=1)=O.[C:29]([CH2:32][C:33](=O)[CH3:34])(=[O:31])[CH3:30]>C(O)(=O)C>[C:29]([C:32]1[C:33]([CH3:34])=[N:6][C:7]2[C:8]([C:9]=1[C:11]1[CH:16]=[CH:15][... | 1 |
CN1CCNCC1.CS(=O)(=O)OC[C@@H]1NC2=C(OC1)C=C(C=C2[N+](=O)[O-])S(N)(=O)=O>CC#N.O.C([O-])([O-])=O.[K+].[K+]>CN1CCN(CC1)C[C@@H]1NC2=C(OC1)C=C(C=C2[N+](=O)[O-])S(=O)(=O)N | 3 |
ClC1C=CC(C[NH:7][C:8]([C:10]2[CH:11]=[N:12][C:13]3[C:18]([C:19]=2[OH:20])=[CH:17][C:16]([CH2:21]O)=[CH:15][CH:14]=3)=[O:9])=CC=1.N1[C:30]([CH3:31])=[CH:29][C:28](C)=[CH:27][C:26]=1[CH3:33].CS([Cl:38])(=O)=O.[NH:39]1[CH2:44][CH2:43][O:42][CH2:41][CH2:40]1>CN(C=O)C.CN(C)C1C=CN=CC=1.O>[Cl:38][C:27]1[CH:26]=[CH:33][C:30]([... | 1 |
ClC=1N=NC(=CC1N(C)CCO)Cl>>CN(C1=CN=NC=C1)CCO | 5 |
FC1=CC=C(CN2C3=C(C4=CC=CC=C24)C[C@H](N(C3)C(=O)OC(C)(C)C)CO)C=C1.N(=C=O)CCCC(=O)OC(C)(C)C>>FC1=CC=C(CN2C3=C(C=4C=CC=CC24)C[C@@H]2N(C3)C(N(C2=O)CC(CC(=O)OC)(C)C)=O)C=C1 | 5 |
[OH:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([OH:11])=[O:10].[CH2:12](O)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[OH:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([O:11][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)=[O:10] | 1 |
ClC1=C(C=C(C=C1)CC(=O)OC(C)(C)C)C#N.CC1=NC=CC(=C1)[Sn](CCCC)(CCCC)CCCC>N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(#N)C=1C=C(C=CC1C1=CC(=NC=C1)C)CC(=O)OC(C)(C)C | 3 |
CB(O)O.ClC1=C(C=C(C=C1)F)N1N=C(C=C1S(=O)(=O)C=1C=NC(=CC1)Cl)CN(C(OC(C)(C)C)=O)C>>ClC1=C(C=C(C=C1)F)N1N=C(C=C1S(=O)(=O)C=1C=NC(=CC1)C)CN(C(OC(C)(C)C)=O)C | 5 |
C(C)(=O)O[C@@H]1C(OC2=C([C@H]1N1C(NCC1)=NC#N)C=C(C=C2)C#N)(C)C>C1(=CC=CC=C1)C.C1CCC2=NCCCN2CC1>C(#N)N=C1N(CCN1)C1=CC(OC2=C1C=C(C=C2)C#N)(C)C | 3 |
[C:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[N:15]([CH3:16])[N:14]=[C:13]([C:17](=[N:19][NH:20][C:21]([C:23]3[CH:32]=[CH:31][C:26]([C:27]([O:29]C)=[O:28])=[C:25]([Cl:33])[CH:24]=3)=[O:22])[CH3:18])[C:12]=2[OH:34])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].CO.[OH-].[Na+].Cl>C1COCC1.O>[C:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[N:... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[C:7]([N+:9]([O-])=O)[CH:6]=[CH:5][C:4]=1[N:12]1[CH2:17][CH2:16][N:15]([CH:18]2[CH2:21][O:20][CH2:19]2)[C:14]([CH3:23])([CH3:22])[CH2:13]1>C(O)C.[Pd]>[CH3:22][C:14]1([CH3:23])[N:15]([CH:18]2[CH2:21][O:20][CH2:19]2)[CH2:16][CH2:17][N:12]([C:4]2[CH:5]=[CH:6][C:7]([NH2:9])=[CH:8][C:3]=2[O:2][CH3:1... | 2 |
FC=1C=C(C=CC1)[C@@H]([C@@H]1C(N(CCO1)CC1=CC=CC=C1)=O)O.FC=1C=C(C=CC1)[C@H]([C@H]1C(N(CCO1)CC1=CC=CC=C1)=O)O>C1CCCO1.B>FC=1C=C(C=CC1)[C@@H](O)[C@H]1CN(CCO1)CC1=CC=CC=C1.FC=1C=C(C=CC1)[C@H](O)[C@@H]1CN(CCO1)CC1=CC=CC=C1 | 3 |
[C:1]([NH:4][CH:5]([C:7]1[CH:8]=[C:9]([S:17]([NH2:20])(=[O:19])=[O:18])[S:10][C:11]=1[S:12]([CH2:15][CH3:16])(=[O:14])=[O:13])[CH3:6])(=O)[CH3:2].Cl>O1CCCC1.C(OCC)(=O)C>[CH2:1]([NH:4][CH:5]([C:7]1[CH:8]=[C:9]([S:17]([NH2:20])(=[O:19])=[O:18])[S:10][C:11]=1[S:12]([CH2:15][CH3:16])(=[O:14])=[O:13])[CH3:6])[CH3:2] | 1 |
[NH2:1][C@H:2]([CH2:33]O)[CH2:3][CH2:4][C:5]1[C:10]([F:11])=[CH:9][CH:8]=[CH:7][C:6]=1[NH:12][C:13](=[O:32])[C@@H:14]([N:29]=[N+:30]=[N-:31])[C@@H:15]([C:22]1[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=1)[CH:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1.C(N(CC)CC)C.[C:42]1([S:48](Cl)(=[O:50])=[O:49])[CH:47]=[CH:46][CH:4... | 2 |
[F:1][C:2]([F:28])([F:27])[C:3]1[CH:8]=[CH:7][C:6]([C:9]2[C:10]([C:15]([NH:17][C:18]3[CH:19]=[C:20]([C:24]([OH:26])=O)[N:21]([CH3:23])[CH:22]=3)=[O:16])=[CH:11][CH:12]=[CH:13][CH:14]=2)=[CH:5][CH:4]=1.[CH2:29]([O:36][C:37]1[CH:44]=[CH:43][C:40]([CH2:41][NH2:42])=[CH:39][CH:38]=1)[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH... | 2 |
NC1=C(C(=O)OCC)C=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)CCN(C[C@H](OC1OCCCC1)C1=CC(=CC=C1)Cl)C(=O)OC(C)(C)C>CCO[H].[OH-].[Na+]>C(C)(=O)NC1=C(C(=O)O)C=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)CCN(C[C@H](O)C1=CC(=CC=C1)Cl)C(=O)OC(C)(C)C | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[C:13]([C:14]3[CH:15]=[CH:16][C:17]4[N:18]([C:20]([C:23]5[S:27][C:26]([CH2:28][N:29]6[CH2:33][CH2:32][CH2:31][C@H:30]6CC(N)=O)=[CH:25][CH:24]=5)=[CH:21][N:22]=4)[CH:19]=3)=[CH:12][N:11]([C:38]([C:51]3[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=3)([C:45]3[CH:50]=[CH:49][CH:48]=[CH:47][CH:4... | 1 |
COCCC1=CC=CC=C1>>COCC(C1=CC=CC=C1)Br | 5 |
S(S([O-])=O)([O-])=O.[Na+].[Na+].[N+:9]([C:12]1[C:17](=[O:18])[C:16]2[CH:19]=[C:20]([Cl:23])[CH:21]=[CH:22][C:15]=2[O:14][CH:13]=1)([O-])=O>O.C(O)C>[NH2:9][C:12]1[C:17](=[O:18])[C:16]2[CH:19]=[C:20]([Cl:23])[CH:21]=[CH:22][C:15]=2[O:14][CH:13]=1 | 1 |
C(C=1C(=CC=CC1)OC)=O>CCO[H].[I-].C[N+]1=CSC(=C1C)CCO>OC(C(=O)C1=C(C=CC=C1)OC)C1=C(C=CC=C1)OC | 3 |
Cl[CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[NH:14][C:13](=[O:15])[O:12][CH:11]([CH:16]([CH3:18])[CH3:17])[C:10]=2[CH:19]=1.[CH3:20][O:21][C:22]1[CH:23]=[C:24]([SH:30])[CH:25]=[CH:26][C:27]=1[O:28][CH3:29]>>[CH:16]([CH:11]1[C:10]2[CH:19]=[C:6]([O:5][CH2:4][CH2:3][CH2:2][S:30][C:24]3[CH:25]=[CH:26][C:27]([O:28]... | 1 |
NC1=C2N(C(N(C2=NC=N1)C=1C=C(C=CC1)NC(OC(C)(C)C)=O)=O)C1=CC=C(C=C1)Cl>>NC1=C2N(C(N(C2=NC=N1)C1=CC(=CC=C1)N)=O)C1=CC=C(C=C1)Cl | 5 |
CS(=O)(=O)CC1=CC=C(C=N1)OC=1C=C2C=C(NC2=C(C1)OC1CCOCC1)C=1SC(CN1)CC(=O)O>>CS(=O)(=O)CC1=CC=C(C=N1)OC=1C=C2C=C(NC2=C(C1)OC1CCOCC1)C=1SC(CN1)CC(=O)N | 5 |
O=C1NC=2C=CC=C(C2C1)C(=O)OC>O.C1CCCO1.CO[H].[OH-].[Li+]>C(=O)(O)C1=C2CC(NC2=CC=C1)=O | 3 |
C1(CCC(=O)O1)=O.ClC=1C=C(C=CC1Cl)CC(=O)N1CCNC2CCCC(C12)N1CCCC1>>ClC=1C=C(C=CC1Cl)CC(=O)N1CCN(C2CCCC(C12)N1CCCC1)C(CCC(=O)O)=O | 5 |
C(\C=C/C(=O)O)(=O)O.ClC=1C=CC2=C([C@@H]3[C@H](CN(C3)C)C3=C(O2)C=CC=C3)C1>CCO[H]>C(\C=C/C(=O)O)(=O)O.ClC=1C=CC2=C([C@@H]3[C@H](CN(C3)C)C3=C(O2)C=CC=C3)C1 | 3 |
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